N,N-dimethyl-3-[({1H-pyrrolo[2,3-b]pyridin-6-yl}amino)methyl]benzamide

• ChemBase ID: 513872
• Molecular Formular: C17H18N4O
• Molecular Mass: 294.35102
• Monoisotopic Mass: 294.14806122
• SMILES: n1c2[nH]ccc2ccc1NCc1cc(C(=O)N(C)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)CNc1ccc2c(n1)[nH]cc2)C
• InChI: InChI=1S/C17H18N4O/c1-21(2)17(22)14-5-3-4-12(10-14)11-19-15-7-6-13-8-9-18-16(13)20-15/h3-10H,11H2,1-2H3,(H2,18,19,20)
• InChIKey: UJXHYIWZTIVATR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-3-[({1H-pyrrolo[2,3-b]pyridin-6-yl}amino)methyl]benzamide
• IUPAC Traditional name: N,N-dimethyl-3-({1H-pyrrolo[2,3-b]pyridin-6-ylamino}methyl)benzamide
• Synonyms: N,N-dimethyl-3-[(1H-pyrrolo[2,3-b]pyridin-6-ylamino)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.505485
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.664574
• LogD (pH = 7.4): 2.2912955
• Log P: 2.3114986
• Molar Refractivity: 88.9319 cm^3
• Polarizability: 33.05909 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.09
• LOG S: -2.28
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4